ACCESSION: MSBNK-BAFG-CSL2311095163
RECORD_TITLE: Climbazole; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Climbazole
CH$COMPOUND_CLASS: Pharmaceutical; Personal_care_product
CH$FORMULA: C₁₅H₁₇ClN₂O₂
CH$EXACT_MASS: 292.0979
CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2
CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
CH$LINK: CAS 38083-17-9
CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.761 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0693-8900000000-d4ca9fe896090b104a4e
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  55.0586 6.4 60
  57.0755 40.4 383
  67.0571 2.7 25
  69.074 105.3 999
  70.0805 16.6 157
  72.9872 1.7 16
  75.0268 1.5 14
  77.041 6.5 61
  81.0456 4 37
  82.0543 7.2 68
  91.0552 3.5 33
  93.0346 3.1 29
  94.0407 2.8 26
  98.9995 21.4 203
  103.0314 1.5 14
  109.0394 14.1 133
  110.9986 18.7 177
  113.0142 12.8 121
  119.0467 1.5 14
  120.0561 1.2 11
  126.9939 49.5 469
  127.0279 3.2 30
  129.0092 38 360
  137.107 2.3 21
  139.0036 3 28
  141.0091 58.6 555
  147.0787 1.5 14
  155.0244 23 218
  161.0972 2.1 19
  175.0739 1.5 14
  190.0969 1.3 12
  197.0706 10 94
//